# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 2337161'
loop_
_audit_author_name
_audit_author_address
'Chiara Massera'
;University of Parma
Italy
;
_audit_update_record             
;
2024-03-03 deposited with the CCDC.	2024-05-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H78 Co2 N10 O4 S2'
_chemical_formula_sum            'C50 H78 Co2 N10 O4 S2'
_chemical_formula_weight         1065.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.562(4)
_cell_length_b                   14.568(6)
_cell_length_c                   17.808(7)
_cell_angle_alpha                90
_cell_angle_beta                 98.219(8)
_cell_angle_gamma                90
_cell_volume                     2711.9(19)
_cell_formula_units_Z            2
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    345
_cell_measurement_theta_min      1.814
_cell_measurement_theta_max      24.740

_exptl_crystal_description       prismatic
_exptl_crystal_colour            purple
_exptl_crystal_density_method    'not measured'
_exptl_crystal_density_diffrn    1.304
_exptl_crystal_F_000             1132
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    0.740
_exptl_absorpt_correction_T_min  0.5988
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker Apex-II SADABS'

_exptl_special_details           
;

;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine-focus sealed tube'
_diffrn_measurement_device_type  'Bruker APEX-II CCD area-detector'
_diffrn_measurement_method       omega-scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28323
_diffrn_reflns_av_unetI/netI     0.0821
_diffrn_reflns_av_R_equivalents  0.1010
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.814
_diffrn_reflns_theta_max         24.740
_diffrn_reflns_theta_full        24.740
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             4622
_reflns_number_gt                3192
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'APEX-II (2008)'
_computing_cell_refinement       'APEX-II (2008)'
_computing_data_reduction        'SAINT (2008)'
_computing_structure_solution    'SIR97 (Giacovazzo and co., 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Mercury CSD 3.6'
_computing_publication_material  
'SHELXL and WINGX (Farrugia, J. App. Cryst.2012, 45, 849-854'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0113P)²+1.2694P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4622
_refine_ls_number_parameters     319
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0778
_refine_ls_R_factor_gt           0.0431
_refine_ls_wR_factor_ref         0.1014
_refine_ls_wR_factor_gt          0.0889
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.05155(4) 0.42527(3) 0.57596(2) 0.02869(14) Uani 1 1 d . . . . .
S1S S 0.31082(10) 0.27217(8) 0.77318(7) 0.0723(4) Uani 1 1 d . . . . .
N1S N 0.1874(3) 0.36585(19) 0.64735(17) 0.0429(7) Uani 1 1 d . . . . .
C1S C 0.2392(3) 0.3263(2) 0.7000(2) 0.0398(8) Uani 1 1 d . . . . .
N1 N 0.1714(2) 0.54927(16) 0.34628(14) 0.0300(6) Uani 1 1 d . . . . .
N2 N 0.0481(2) 0.51447(17) 0.34711(14) 0.0295(6) Uani 1 1 d . . . . .
N3 N 0.1962(2) 0.67516(16) 0.44060(13) 0.0275(6) Uani 1 1 d . . . . .
N4 N 0.0695(2) 0.68399(16) 0.45158(13) 0.0281(6) Uani 1 1 d . . . . .
O1 O 0.11857(19) 0.50679(14) 0.50181(11) 0.0325(5) Uani 1 1 d . . . . .
O2 O 0.3261(2) 0.46958(17) 0.50623(14) 0.0528(7) Uani 1 1 d . . . . .
C1 C 0.2317(3) 0.5127(2) 0.48168(17) 0.0309(7) Uani 1 1 d . . . . .
C2 C 0.2398(3) 0.5848(2) 0.41822(16) 0.0270(7) Uani 1 1 d . . . . .
H2 H 0.3302 0.5908 0.4120 0.032 Uiso 1 1 calc R U . . .
C3 C 0.2224(3) 0.5139(2) 0.28554(17) 0.0325(8) Uani 1 1 d . . . . .
C4 C 0.1295(3) 0.4599(2) 0.24731(18) 0.0380(8) Uani 1 1 d . . . . .
H4 H 0.1355 0.4279 0.2028 0.046 Uiso 1 1 calc R U . . .
C5 C 0.0240(3) 0.4605(2) 0.28596(17) 0.0307(7) Uani 1 1 d . . . . .
C6 C 0.3507(3) 0.5385(2) 0.26163(18) 0.0355(8) Uani 1 1 d . . . . .
C7 C 0.4657(3) 0.5078(3) 0.3197(2) 0.0496(10) Uani 1 1 d . . . . .
H7A H 0.4630 0.5385 0.3671 0.074 Uiso 1 1 calc R U . . .
H7B H 0.5439 0.5231 0.3009 0.074 Uiso 1 1 calc R U . . .
H7C H 0.4618 0.4426 0.3271 0.074 Uiso 1 1 calc R U . . .
C8 C 0.3513(3) 0.6420(2) 0.2453(2) 0.0474(9) Uani 1 1 d . . . . .
H8A H 0.2888 0.6556 0.2020 0.071 Uiso 1 1 calc R U . . .
H8B H 0.4345 0.6600 0.2350 0.071 Uiso 1 1 calc R U . . .
H8C H 0.3308 0.6751 0.2886 0.071 Uiso 1 1 calc R U . . .
C9 C 0.3637(3) 0.4881(3) 0.1870(2) 0.0567(11) Uani 1 1 d . . . . .
H9A H 0.3615 0.4230 0.1951 0.085 Uiso 1 1 calc R U . . .
H9B H 0.4434 0.5045 0.1706 0.085 Uiso 1 1 calc R U . . .
H9C H 0.2942 0.5054 0.1488 0.085 Uiso 1 1 calc R U . . .
C10 C -0.0999(3) 0.4083(2) 0.26339(18) 0.0367(8) Uani 1 1 d . . . . .
C11 C -0.1770(3) 0.3956(2) 0.32920(19) 0.0454(9) Uani 1 1 d . . . . .
H11A H -0.1245 0.3664 0.3709 0.068 Uiso 1 1 calc R U . . .
H11B H -0.2505 0.3579 0.3129 0.068 Uiso 1 1 calc R U . . .
H11C H -0.2045 0.4544 0.3451 0.068 Uiso 1 1 calc R U . . .
C12 C -0.0651(4) 0.3132(2) 0.2350(2) 0.0548(10) Uani 1 1 d . . . . .
H12A H -0.0265 0.3201 0.1897 0.082 Uiso 1 1 calc R U . . .
H12B H -0.1411 0.2767 0.2243 0.082 Uiso 1 1 calc R U . . .
H12C H -0.0059 0.2836 0.2734 0.082 Uiso 1 1 calc R U . . .
C13 C -0.1825(4) 0.4590(3) 0.1985(2) 0.0591(11) Uani 1 1 d . . . . .
H13A H -0.2035 0.5190 0.2155 0.089 Uiso 1 1 calc R U . . .
H13B H -0.2598 0.4250 0.1833 0.089 Uiso 1 1 calc R U . . .
H13C H -0.1360 0.4648 0.1563 0.089 Uiso 1 1 calc R U . . .
C14 C 0.0613(3) 0.7643(2) 0.48747(17) 0.0303(7) Uani 1 1 d . . . . .
C15 C 0.1812(3) 0.8052(2) 0.49944(19) 0.0384(8) Uani 1 1 d . . . . .
H15 H 0.1999 0.8620 0.5222 0.046 Uiso 1 1 calc R U . . .
C16 C 0.2672(3) 0.7483(2) 0.47235(17) 0.0326(8) Uani 1 1 d . . . . .
C17 C -0.0611(3) 0.7995(2) 0.51326(18) 0.0355(8) Uani 1 1 d . . . . .
C18 C -0.1370(3) 0.8562(2) 0.4490(2) 0.0560(11) Uani 1 1 d . . . . .
H18A H -0.0841 0.9050 0.4348 0.084 Uiso 1 1 calc R U . . .
H18B H -0.2116 0.8816 0.4663 0.084 Uiso 1 1 calc R U . . .
H18C H -0.1625 0.8173 0.4060 0.084 Uiso 1 1 calc R U . . .
C19 C -0.1444(3) 0.7219(2) 0.5364(2) 0.0437(9) Uani 1 1 d . . . . .
H19A H -0.1810 0.6885 0.4921 0.066 Uiso 1 1 calc R U . . .
H19B H -0.2117 0.7471 0.5611 0.066 Uiso 1 1 calc R U . . .
H19C H -0.0931 0.6812 0.5706 0.066 Uiso 1 1 calc R U . . .
C20 C -0.0243(4) 0.8624(2) 0.5826(2) 0.0559(11) Uani 1 1 d . . . . .
H20A H 0.0275 0.8287 0.6220 0.084 Uiso 1 1 calc R U . . .
H20B H -0.1005 0.8834 0.6009 0.084 Uiso 1 1 calc R U . . .
H20C H 0.0229 0.9142 0.5682 0.084 Uiso 1 1 calc R U . . .
C21 C 0.4137(3) 0.7584(2) 0.48511(19) 0.0398(9) Uani 1 1 d . . . . .
C22 C 0.4768(4) 0.7500(3) 0.4136(2) 0.0647(12) Uani 1 1 d . . . . .
H22A H 0.4711 0.6877 0.3960 0.097 Uiso 1 1 calc R U . . .
H22B H 0.5651 0.7676 0.4248 0.097 Uiso 1 1 calc R U . . .
H22C H 0.4340 0.7896 0.3749 0.097 Uiso 1 1 calc R U . . .
C23 C 0.4451(4) 0.8546(3) 0.5179(3) 0.0686(13) Uani 1 1 d . . . . .
H23A H 0.4048 0.9000 0.4834 0.103 Uiso 1 1 calc R U . . .
H23B H 0.5361 0.8636 0.5251 0.103 Uiso 1 1 calc R U . . .
H23C H 0.4140 0.8602 0.5658 0.103 Uiso 1 1 calc R U . . .
C24 C 0.4693(3) 0.6872(3) 0.5444(2) 0.0614(11) Uani 1 1 d . . . . .
H24A H 0.4278 0.6928 0.5888 0.092 Uiso 1 1 calc R U . . .
H24B H 0.5594 0.6978 0.5580 0.092 Uiso 1 1 calc R U . . .
H24C H 0.4556 0.6267 0.5237 0.092 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Co1 N1S 1.975(3) . ?
Co1 O1 1.980(2) . ?
Co1 N2 2.041(2) 3_566 ?
Co1 N4 2.057(2) 3_566 ?
Co1 O1 2.327(2) 3_566 ?
S1S C1S 1.616(4) . ?
N1S C1S 1.168(4) . ?
N1 C3 1.376(4) . ?
N1 N2 1.400(3) . ?
N1 C2 1.472(4) . ?
N2 C5 1.338(4) . ?
N2 Co1 2.041(2) 3_566 ?
N3 C16 1.377(4) . ?
N3 N4 1.385(3) . ?
N3 C2 1.469(4) . ?
N4 C14 1.342(4) . ?
N4 Co1 2.057(2) 3_566 ?
O1 C1 1.299(3) . ?
O1 Co1 2.327(2) 3_566 ?
O2 C1 1.206(4) . ?
C1 C2 1.554(4) . ?
C2 H2 0.9800 . ?
C3 C4 1.363(4) . ?
C3 C6 1.519(4) . ?
C4 C5 1.390(4) . ?
C4 H4 0.9300 . ?
C5 C10 1.518(4) . ?
C6 C8 1.536(4) . ?
C6 C7 1.545(5) . ?
C6 C9 1.542(4) . ?
C7 H7A 0.9600 . ?
C7 H7B 0.9600 . ?
C7 H7C 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C10 C11 1.531(4) . ?
C10 C13 1.534(5) . ?
C10 C12 1.537(5) . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 C15 1.388(4) . ?
C14 C17 1.521(4) . ?
C15 C16 1.368(4) . ?
C15 H15 0.9300 . ?
C16 C21 1.538(4) . ?
C17 C19 1.526(4) . ?
C17 C18 1.539(4) . ?
C17 C20 1.542(4) . ?
C18 H18A 0.9600 . ?
C18 H18B 0.9600 . ?
C18 H18C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 C22 1.525(5) . ?
C21 C23 1.536(5) . ?
C21 C24 1.536(5) . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1S Co1 O1 113.33(10) . . ?
N1S Co1 N2 98.81(11) . 3_566 ?
O1 Co1 N2 117.21(9) . 3_566 ?
N1S Co1 N4 100.60(11) . 3_566 ?
O1 Co1 N4 125.06(9) . 3_566 ?
N2 Co1 N4 97.48(10) 3_566 3_566 ?
N1S Co1 O1 175.84(10) . 3_566 ?
O1 Co1 O1 70.57(9) . 3_566 ?
N2 Co1 O1 77.77(9) 3_566 3_566 ?
N4 Co1 O1 77.66(9) 3_566 3_566 ?
C1S N1S Co1 161.3(3) . . ?
N1S C1S S1S 179.6(4) . . ?
C3 N1 N2 110.0(2) . . ?
C3 N1 C2 128.1(2) . . ?
N2 N1 C2 117.4(2) . . ?
C5 N2 N1 105.8(2) . . ?
C5 N2 Co1 138.0(2) . 3_566 ?
N1 N2 Co1 114.91(18) . 3_566 ?
C16 N3 N4 110.5(2) . . ?
C16 N3 C2 129.1(2) . . ?
N4 N3 C2 117.9(2) . . ?
C14 N4 N3 106.2(2) . . ?
C14 N4 Co1 135.0(2) . 3_566 ?
N3 N4 Co1 118.33(18) . 3_566 ?
C1 O1 Co1 130.9(2) . . ?
C1 O1 Co1 118.06(19) . 3_566 ?
Co1 O1 Co1 109.44(9) . 3_566 ?
O2 C1 O1 127.7(3) . . ?
O2 C1 C2 119.1(3) . . ?
O1 C1 C2 113.2(3) . . ?
N3 C2 N1 114.6(2) . . ?
N3 C2 C1 110.9(2) . . ?
N1 C2 C1 108.9(2) . . ?
N3 C2 H2 107.4 . . ?
N1 C2 H2 107.4 . . ?
C1 C2 H2 107.4 . . ?
C4 C3 N1 105.9(3) . . ?
C4 C3 C6 127.1(3) . . ?
N1 C3 C6 126.7(3) . . ?
C3 C4 C5 108.6(3) . . ?
C3 C4 H4 125.7 . . ?
C5 C4 H4 125.7 . . ?
N2 C5 C4 109.6(3) . . ?
N2 C5 C10 124.5(3) . . ?
C4 C5 C10 125.9(3) . . ?
C3 C6 C8 108.2(3) . . ?
C3 C6 C7 113.0(3) . . ?
C8 C6 C7 112.8(3) . . ?
C3 C6 C9 108.8(3) . . ?
C8 C6 C9 107.5(3) . . ?
C7 C6 C9 106.3(3) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C5 C10 C11 113.0(3) . . ?
C5 C10 C13 109.5(3) . . ?
C11 C10 C13 109.1(3) . . ?
C5 C10 C12 107.5(3) . . ?
C11 C10 C12 108.7(3) . . ?
C13 C10 C12 108.9(3) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C10 C13 H13A 109.5 . . ?
C10 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C10 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N4 C14 C15 109.1(3) . . ?
N4 C14 C17 123.6(3) . . ?
C15 C14 C17 127.2(3) . . ?
C16 C15 C14 108.8(3) . . ?
C16 C15 H15 125.6 . . ?
C14 C15 H15 125.6 . . ?
C15 C16 N3 105.3(3) . . ?
C15 C16 C21 126.5(3) . . ?
N3 C16 C21 127.7(3) . . ?
C14 C17 C19 112.3(3) . . ?
C14 C17 C18 109.3(3) . . ?
C19 C17 C18 109.8(3) . . ?
C14 C17 C20 108.4(3) . . ?
C19 C17 C20 108.2(3) . . ?
C18 C17 C20 108.7(3) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C22 C21 C23 107.1(3) . . ?
C22 C21 C24 110.5(3) . . ?
C23 C21 C24 108.2(3) . . ?
C22 C21 C16 114.8(3) . . ?
C23 C21 C16 107.5(3) . . ?
C24 C21 C16 108.4(3) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?

_refine_diff_density_max         0.262
_refine_diff_density_min         -0.281
_refine_diff_density_rms         0.059


_exptl_crystal_recrystallization_method 
'Re-crystallisation from solvent: water/methanol'
_exptl_crystal_preparation       'Magnetic properties'
